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Compound Detail

CHEMBL4168492

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CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168492
Phase Preclinical
Structure Type MOL
InChI Key VHQTZVQBEUYNJS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.42
ALogP
4
HBA
2
HBD
64.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O
MW 413.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.88

Activity Summary

IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.59 5.59 2550.0 1
MCF7
CHEMBL387
 IC50 5.53 5.53 2950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 2550.0 nM 5.59 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527
MCF7 IC50 = 2950.0 nM 5.53 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527

Literature References

PubMed DOI Target Context # Activities
29028527 10.1016/j.ejmech.2017.07.080 MCF7 1
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine